4-[4-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]butanenitrile

C20H17ClN2O3 — CID 71452401

IUPAC4-[4-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]butanenitrile
SMILESCOc1cc(/C=C2\C(=O)Nc3ccc(Cl)cc32)ccc1OCCCC#N
InChIInChI=1S/C20H17ClN2O3/c1-25-19-11-13(4-7-18(19)26-9-3-2-8-22)10-16-15-12-14(21)5-6-17(15)23-20(16)24/h4-7,10-12H,2-3,9H2,1H3,(H,23,24)/b16-10-
InChIKeyAJOHHHCFWCOZDV-YBEGLDIGSA-N
MW368.82 g/mol
LogP4.52
Rot. Bonds6

About 4-[4-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]butanenitrile

4-[4-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]butanenitrile (PubChem CID 71452401) has the molecular formula C20H17ClN2O3 and a molecular weight of 368.82 g/mol. Its IUPAC name is 4-[4-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]butanenitrile.

Molecular Properties

Compound Name4-[4-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]butanenitrile
PubChem CID71452401
Molecular FormulaC20H17ClN2O3
Molecular Weight368.82 g/mol
Exact Mass368.09
IUPAC Name4-[4-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]butanenitrile
SMILESCOc1cc(/C=C2\C(=O)Nc3ccc(Cl)cc32)ccc1OCCCC#N
InChIInChI=1S/C20H17ClN2O3/c1-25-19-11-13(4-7-18(19)26-9-3-2-8-22)10-16-15-12-14(21)5-6-17(15)23-20(16)24/h4-7,10-12H,2-3,9H2,1H3,(H,23,24)/b16-10-
InChIKeyAJOHHHCFWCOZDV-YBEGLDIGSA-N
XLogP4.52
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]butanenitrile?
The IUPAC name of 4-[4-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]butanenitrile (CID 71452401) is 4-[4-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]butanenitrile.
What is the SMILES notation for 4-[4-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]butanenitrile?
The canonical SMILES for 4-[4-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]butanenitrile is COc1cc(/C=C2\C(=O)Nc3ccc(Cl)cc32)ccc1OCCCC#N.
What is the InChIKey of 4-[4-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]butanenitrile?
The InChIKey is AJOHHHCFWCOZDV-YBEGLDIGSA-N. The full InChI is InChI=1S/C20H17ClN2O3/c1-25-19-11-13(4-7-18(19)26-9-3-2-8-22)10-16-15-12-14(21)5-6-17(15)23-20(16)24/h4-7,10-12H,2-3,9H2,1H3,(H,23,24)/b16-10-.
What are the key properties of 4-[4-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]butanenitrile?
4-[4-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]butanenitrile has a molecular weight of 368.82 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]butanenitrile is sourced from PubChem (CID 71452401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).